Mrv1652306202122573D 72 75 0 0 0 0 999 V2000 -3.8432 5.8860 3.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 4.7187 2.9108 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4133 3.5902 3.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5267 3.5202 4.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 2.4336 2.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 1.2223 3.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 0.0396 2.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 0.1116 1.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6067 -1.1214 0.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 -2.1317 1.0264 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5496 -1.9753 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 -2.9426 0.3308 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6170 -2.6198 -0.6643 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0820 -1.2889 -0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 -0.8130 -1.4411 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2173 -1.4591 -1.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 -1.0189 -2.2616 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4655 -1.8339 -2.0379 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4986 -1.4179 -2.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4488 0.4903 -2.1237 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3322 0.9925 -3.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 1.2506 -2.2512 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3378 2.6502 -1.9955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 0.7154 -1.2828 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8326 1.3887 -1.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 -4.3606 0.1071 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9428 -5.3477 0.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -4.5996 0.9971 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8389 -5.8814 0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 -3.4961 0.8023 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3938 -3.7134 1.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 1.2715 0.5276 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8738 1.6271 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7469 0.7406 -1.8071 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7181 1.1974 -2.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 2.7702 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 3.3623 0.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8931 2.6088 1.3009 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9288 6.7310 2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7970 5.7680 4.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 6.0962 4.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3223 1.0448 4.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 0.2100 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -2.0455 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 -2.8247 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 -3.3207 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 -2.6737 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 -1.0438 -2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 -1.2335 -3.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 -2.8989 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8218 -1.7204 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2382 -2.0424 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 0.7159 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0427 0.3206 -3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 1.1956 -3.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 2.8844 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 0.9678 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 2.3387 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 -4.4942 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -6.1997 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 -4.6645 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7035 -5.8970 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7398 -3.5571 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 -2.9005 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8093 1.0233 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 0.7367 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 -0.2873 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 1.1402 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 3.2177 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7997 3.2043 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 4.4373 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7433 3.1715 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 16 15 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 18 19 1 0 0 0 0 13 14 1 0 0 0 0 10 30 1 0 0 0 0 30 28 1 0 0 0 0 38 5 1 0 0 0 0 32 8 1 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 0 0 0 0 32 38 1 0 0 0 0 28 26 1 0 0 0 0 26 12 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 38 37 1 0 0 0 0 37 36 1 0 0 0 0 36 33 2 0 0 0 0 33 32 1 0 0 0 0 26 27 1 0 0 0 0 33 34 1 0 0 0 0 28 29 1 0 0 0 0 34 35 1 0 0 0 0 30 31 1 0 0 0 0 5 3 1 0 0 0 0 15 24 1 0 0 0 0 3 2 1 0 0 0 0 24 22 1 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 22 20 1 0 0 0 0 32 65 1 6 0 0 0 20 17 1 0 0 0 0 38 72 1 6 0 0 0 17 16 1 0 0 0 0 2 1 1 0 0 0 0 12 13 1 0 0 0 0 10 9 1 0 0 0 0 17 18 1 0 0 0 0 15 14 1 0 0 0 0 10 44 1 1 0 0 0 26 59 1 6 0 0 0 27 60 1 0 0 0 0 28 61 1 1 0 0 0 29 62 1 0 0 0 0 30 63 1 6 0 0 0 31 64 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 12 45 1 1 0 0 0 15 48 1 6 0 0 0 20 53 1 1 0 0 0 21 54 1 0 0 0 0 22 55 1 6 0 0 0 23 56 1 0 0 0 0 24 57 1 1 0 0 0 25 58 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 17 49 1 6 0 0 0 19 52 1 0 0 0 0 8 43 1 1 0 0 0 6 42 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 36 69 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 M END > NP0038214 > NP-MRD > [H]OC([H])([H])C1=C([H])C([H])([H])[C@]2([H])C(=C([H])O[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]12[H])C(=O)OC([H])([H])[H] > InChI=1S/C23H34O15/c1-33-20(32)10-6-34-21(13-8(4-24)2-3-9(10)13)38-23-19(31)17(29)15(27)12(37-23)7-35-22-18(30)16(28)14(26)11(5-25)36-22/h2,6,9,11-19,21-31H,3-5,7H2,1H3/t9-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21+,22-,23+/m1/s1 > FYZYXYLPBWLLGI-AUOPOVQUSA-N > C23H34O15 > 550.51 > 550.189770395 > 14 > 72 > 54.316647661789034 > 0 > 8 > 0 > 0 > methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate > -1.75 > -3.985566951 > -1.29 > 1 > 4 > 0 > 12.430613145503347 > 11.908519633233585 > -2.7354216333590458 > 234.28999999999996 > 120.91990000000001 > 9 > 0 > 2.80e+01 g/l > methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylate > 0 > NP0038214 > genipin 1-O-beta-D-gentiobioside $$$$